(5E)-5-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione

C26H20Cl2N2O5 — CID 97057873

About (5E)-5-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione

(5E)-5-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 97057873) has the molecular formula C26H20Cl2N2O5 and a molecular weight of 511.36 g/mol. Its IUPAC name is (5E)-5-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5E)-5-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
• PubChem CID: 97057873
• Molecular Formula: C26H20Cl2N2O5
• Molecular Weight: 511.36 g/mol
• Exact Mass: 510.07
• IUPAC Name: (5E)-5-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
• SMILES: COc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(C)c3)C2=O)cc(Cl)c1OCc1ccccc1Cl
• InChI: InChI=1S/C26H20Cl2N2O5/c1-15-6-5-8-18(10-15)30-25(32)19(24(31)29-26(30)33)11-16-12-21(28)23(22(13-16)34-2)35-14-17-7-3-4-9-20(17)27/h3-13H,14H2,1-2H3,(H,29,31,33)/b19-11+
• InChIKey: ILLSBEKJWKVQIL-YBFXNURJSA-N
• XLogP: 5.56
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.36
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5E)-5-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione (CID 97057873) is (5E)-5-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for (5E)-5-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione?

The canonical SMILES for (5E)-5-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione is COc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(C)c3)C2=O)cc(Cl)c1OCc1ccccc1Cl.

What is the InChIKey of (5E)-5-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione?

The InChIKey is ILLSBEKJWKVQIL-YBFXNURJSA-N. The full InChI is InChI=1S/C26H20Cl2N2O5/c1-15-6-5-8-18(10-15)30-25(32)19(24(31)29-26(30)33)11-16-12-21(28)23(22(13-16)34-2)35-14-17-7-3-4-9-20(17)27/h3-13H,14H2,1-2H3,(H,29,31,33)/b19-11+.

What are the key properties of (5E)-5-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione?

(5E)-5-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 511.36 g/mol, XLogP of 5.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 97057873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).